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NANOSIN-ZINC02026661

 MMsINC code: MMs02201704
Type: Neutral
Formula: C24H17ClN2O3S
SMILES:   Clc1ccccc1\N=C/1\S\C(=C/c2cc(OC(=O)c3cc(ccc3)C)ccc2)\C(=O)N\
1
InChI:   InChI=1/C24H17ClN2O3S/c1-15-6-4-8-17(12-15)23(29)30-18-9-5-7-16(13-18)14-21-22(28)27-24(31-21)26-20-11-3-2-10-19(20)25/h2-14H,1H3,(H,26,27,28)/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.93 g/mol  logS: -8.33156  SlogP: 5.75922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966639  Sterimol/B1: 2.43133  Sterimol/B2: 5.86442  Sterimol/B3: 6.70772
  Sterimol/B4: 8.01081  Sterimol/L: 16.0719 
 
 Surface and Volume Properties
  Accessible surface: 680.053  Positive charged surface: 344.642  Negative charged surface: 335.411  Volume: 400.875
  Hydrophobic surface: 551.128  Hydrophilic surface: 128.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.